CID 5273916

Chembl371070

Structural Information

Molecular Formula
C11H17N3O2
SMILES
C1C[C@H](C[C@H](C1)N2C=CC(=NC2=O)N)CO
InChI
InChI=1S/C11H17N3O2/c12-10-4-5-14(11(16)13-10)9-3-1-2-8(6-9)7-15/h4-5,8-9,15H,1-3,6-7H2,(H2,12,13,16)/t8-,9+/m1/s1
InChIKey
KYBALDDLTQQPNW-BDAKNGLRSA-N
Compound name
4-amino-1-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.13208 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.13936 150.8
[M+Na]+ 246.12130 157.4
[M-H]- 222.12480 152.8
[M+NH4]+ 241.16590 165.2
[M+K]+ 262.09524 153.6
[M+H-H2O]+ 206.12934 142.4
[M+HCOO]- 268.13028 168.7
[M+CH3COO]- 282.14593 188.1
[M+Na-2H]- 244.10675 154.2
[M]+ 223.13153 145.4
[M]- 223.13263 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.